3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.5348 -4.4600 -0.0507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5401 4.6025 0.1005 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.7183 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 0.5391 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 -0.5527 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -1.7162 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 1.6987 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 0.2856 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1152 1.4870 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 0.0276 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7346 1.1788 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 0.7370 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -0.6086 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 -0.4350 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -1.7517 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 -2.9592 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 -0.6077 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -2.8794 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 0.6527 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -4.1120 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 0.7549 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 1.7720 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 1.9761 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 2.9933 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 3.0955 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 2.6144 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 1.8502 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2880 1.1339 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -0.5965 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5839 2.3817 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3200 0.6594 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1925 -0.9030 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3806 -0.1127 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6819 2.0701 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7946 0.9286 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 1.3747 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 1.2497 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -1.2174 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 -1.1954 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 0.1128 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 0.1331 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -4.7097 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -3.8556 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 -4.7173 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 -0.0962 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 1.7227 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 2.0418 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 3.8568 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 15 2 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-(4-chlorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
4.2 InChl
InChI=1S/C19H23Cl2N3O/c1-14-17(21)19(25-13-5-12-24-10-3-2-4-11-24)23-18(22-14)15-6-8-16(20)9-7-15/h6-9H,2-5,10-13H2,1H3
4.3 InChlKey
MSFUOAXHQLXDAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NC(=N1)C2=CC=C(C=C2)Cl)OCCCN3CCCCC3)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
